PubChemLite - 1-arachidonyl-2-a-linolenoyl-3-stearidonoyl-glycerol (C59H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,30-31,36,39,56H,4-7,10,13-16,19,22-25,28-29,32-35,37-38,40-55H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,30-26-,31-27-,39-36-/t56-/m1/s1

InChIKey

WHYBQTJPZWXIIB-NXCKCZKGSA-N

Compound name

[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	905.75928	323.5
[M+Na]+	927.74122	324.9
[M+NH4]+	922.78582	325.5
[M+K]+	943.71516	328.6
[M-H]-	903.74472	308.7
[M+Na-2H]-	925.72667	318.5
[M]+	904.75145	320.9
[M]-	904.75255	320.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.75928

323.5

[M+Na]+

927.74122

324.9

[M+NH4]+

922.78582

325.5

[M+K]+

943.71516

328.6

[M-H]-

903.74472

308.7

[M+Na-2H]-

925.72667

318.5

[M]+

904.75145

320.9

[M]-

904.75255

320.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-arachidonyl-2-a-linolenoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe